MMsINC Database Search


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MMsINC code: MMs03021964

Type: Neutral
Formula: C₁₃H₁₈ClNO₃S

SMILES:

ClCC(=O)C(NS(=O)(=O)c1ccc(cc1)C)C(C)C

InChI:

InChI=1/C13H18ClNO3S/c1-9(2)13(12(16)8-14)15-19(17,18)11-6-4-10(3)5-7-11/h4-7,9,13,15H,8H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4743 kcal/mol

Physical Properties
Molecular Weight: 303.81 g/mol	logS: -3.52416	SlogP: 2.10582	Reactive groups: 1

Topological Properties
Globularity: 0.192976	Sterimol/B1: 2.39574	Sterimol/B2: 4.27623	Sterimol/B3: 4.75907
Sterimol/B4: 6.21394	Sterimol/L: 14.1779

Surface and Volume Properties
Accessible surface: 499.08	Positive charged surface: 250.59	Negative charged surface: 248.49	Volume: 272.5
Hydrophobic surface: 310.003	Hydrophilic surface: 189.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.